3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

C23H23N3O3S — CID 5349594

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCc1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S/c1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26/h3-8,27H,9-13H2,1-2H3
InChIKeyPBWPKUFFCSSKOM-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.83
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 5349594) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID5349594
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCc1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N3O3S/c1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26/h3-8,27H,9-13H2,1-2H3
InChIKeyPBWPKUFFCSSKOM-UHFFFAOYSA-N
XLogP3.83
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
2-(1,3-Benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 727520
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-[[3-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 49834447
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 59577373
1-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
CID 59577546
4-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]morpholine
CID 59577582
Benzo[d]thiazol-2-yl(2,3,4-trihydroxy-5-(4-phenoxybenzoyl)phenyl)methanone
CID 135741996
N-[2-[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483828

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 5349594) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is Cc1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is PBWPKUFFCSSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-14-20(23-24-17-5-3-4-6-19(17)30-23)21(28)15-7-8-18(27)16(22(15)29-14)13-26-11-9-25(2)10-12-26/h3-8,27H,9-13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 421.52 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 5349594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).